1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 478686
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cc1onc(c1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11-8-14(25-22-11)9-17(24)23-7-6-15-16(10-23)21-18(20-15)12-2-4-13(19)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: AYZANBACKQXHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-[(3-methylisoxazol-5-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4794083
• LogD (pH = 7.4): 1.7107811
• Log P: 1.7147983
• 摩尔折射率: 105.1413 cm^3
• 极化性: 36.317837 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3